MMsINC Database Search


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MMsINC code: MMs00174770

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNc1ccccc1C

InChI:

InChI=1/C17H16N2O/c1-12-5-2-3-7-15(12)19-11-13-8-9-16(20)17-14(13)6-4-10-18-17/h2-10,19-20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8058 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.3363	SlogP: 4.12732	Reactive groups: 0

Topological Properties
Globularity: 0.157257	Sterimol/B1: 2.28046	Sterimol/B2: 4.40667	Sterimol/B3: 5.23327
Sterimol/B4: 6.19632	Sterimol/L: 14.6533

Surface and Volume Properties
Accessible surface: 503.535	Positive charged surface: 311.424	Negative charged surface: 188.235	Volume: 264.5
Hydrophobic surface: 429.085	Hydrophilic surface: 74.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.